N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide

C16H13N3O6S2 — CID 41126046

IUPACN-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H13N3O6S2/c1-26-5-4-18-9-6-11-12(24-8-23-11)7-13(9)27-16(18)17-15(20)10-2-3-14(25-10)19(21)22/h2-3,6-7H,4-5,8H2,1H3/b17-16-
InChIKeyCXDJZIAFYMIMIU-MSUUIHNZSA-N
MW407.43 g/mol
LogP3.04
Rot. Bonds5

About N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide (PubChem CID 41126046) has the molecular formula C16H13N3O6S2 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide
PubChem CID41126046
Molecular FormulaC16H13N3O6S2
Molecular Weight407.43 g/mol
Exact Mass407.02
IUPAC NameN-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C16H13N3O6S2/c1-26-5-4-18-9-6-11-12(24-8-23-11)7-13(9)27-16(18)17-15(20)10-2-3-14(25-10)19(21)22/h2-3,6-7H,4-5,8H2,1H3/b17-16-
InChIKeyCXDJZIAFYMIMIU-MSUUIHNZSA-N
XLogP3.04
TPSA109.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700060
4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 41126037
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 41126177
4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700057
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697360
4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 30680594
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148461
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 41126154
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126158

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide (CID 41126046) is N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide is CSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide?
The InChIKey is CXDJZIAFYMIMIU-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O6S2/c1-26-5-4-18-9-6-11-12(24-8-23-11)7-13(9)27-16(18)17-15(20)10-2-3-14(25-10)19(21)22/h2-3,6-7H,4-5,8H2,1H3/b17-16-.
What are the key properties of N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide?
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 41126046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).